[gmx-users] Repulsion instead of adsorption

mina Madah mina.maddah at yahoo.com
Tue Feb 15 21:41:52 CET 2011

 Dear all 
I'm working on simulation of adsorption on the sheet .
I use periodic boundary conditions in two dimension (X,Y) .
in my work the initial configurations were minimized at first then system equilibrated for 100 ps and followed by 500 ps production run.
when I look at the .xtc  and .gro file by " vmd " in the end of my work (after final mdrun), the  particles are so much far from the sheet and realy no adsorption occur.sheet repulsed particles I also understood that after equilibration step the particle start to geting distance from sheet.
I made the parameters of force field for the sheet by own ( bonding and nonbonding ) , because a proper force field for my compound didn't exist in defualt gromacs.
why adsorption don't occur ?

any help will highly appreciated.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110215/bd6b8f5f/attachment.html>

More information about the gromacs.org_gmx-users mailing list